CID 177831

146144-48-1

Structural Information

Molecular Formula
C18H31N3O4
SMILES
C[C@H](CC(=O)O)NC(=O)CN1CCC[C@H](C1=O)CCC2CCNCC2
InChI
InChI=1S/C18H31N3O4/c1-13(11-17(23)24)20-16(22)12-21-10-2-3-15(18(21)25)5-4-14-6-8-19-9-7-14/h13-15,19H,2-12H2,1H3,(H,20,22)(H,23,24)/t13-,15+/m1/s1
InChIKey
SFFMYDBKYYBJRY-HIFRSBDPSA-N
Compound name
(3R)-3-[[2-[(3R)-2-oxo-3-(2-piperidin-4-ylethyl)piperidin-1-yl]acetyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

19
Patents

353.23145 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.23873 187.2
[M+Na]+ 376.22067 185.8
[M-H]- 352.22417 185.7
[M+NH4]+ 371.26527 194.6
[M+K]+ 392.19461 182.5
[M+H-H2O]+ 336.22871 178.0
[M+HCOO]- 398.22965 195.3
[M+CH3COO]- 412.24530 212.4
[M+Na-2H]- 374.20612 182.4
[M]+ 353.23090 178.3
[M]- 353.23200 178.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe